static int do_cpt_df_hist(XDR *xd, int fflags, df_history_t *dfhist, FILE *list) ...
case edfhTIJ: ret = do_cpte_nmatrix(xd, cptpEDFH, i, fflags, nlambda, dfhist->Tij, list); break; case edfhTIJEMP: ret = do_cpte_nmatrix(xd, cptpEDFH, i, fflags, nlambda, dfhist->Tij_empirical, list); break; On Thu, Sep 24, 2015 at 5:06 PM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > Hi, > > Some things are accumulated there, yes. But not the transition history. > > Mark > > On Thu, Sep 24, 2015 at 11:04 PM Michael Shirts <mrshi...@gmail.com> wrote: > >> I take it back, I think it is actually accumulated. See (in >> checkpoint.cpp): >> >> static int do_cpt_df_hist(XDR *xd, int fflags, df_history_t *dfhist, FILE >> *list) >> >> >> On Thu, Sep 24, 2015 at 4:59 PM, Michael Shirts <mrshi...@gmail.com> >> wrote: >> > Apologies: I missed the part where it was stated that the simulation >> > was restarted. Perhaps I shouldn't have tried to steal a few min to >> > answer mailing lis questions . . . >> > >> > Averaging would give the correct answer. >> > >> > On Thu, Sep 24, 2015 at 4:49 PM, Mark Abraham <mark.j.abra...@gmail.com> >> wrote: >> >> Hi, >> >> >> >> It can't be an accumulated matrix. It's not written to a checkpoint, and >> >> nothing in GROMACS can read one. >> >> >> >> At some point, someone needs to roll their sleeves up, write such data >> to >> >> fields in TNG format, and stop dumping potentially useful data to a log >> >> file that'll get truncated upon restart-with-append. >> >> >> >> Mark >> >> >> >> On Thu, Sep 24, 2015 at 10:42 PM Michael Shirts <mrshi...@gmail.com> >> wrote: >> >> >> >>> > Now, to determine the acceptance rate for the whole 10ns run I should >> >>> > average these numbers as shown below? >> >>> >> >>> No, the matrix at 10ns is the accumulated matrix. You should use the >> >>> last matrix. >> >>> -- >> >>> Gromacs Users mailing list >> >>> >> >>> * Please search the archive at >> >>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> >>> posting! >> >>> >> >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >>> >> >>> * For (un)subscribe requests visit >> >>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> >>> send a mail to gmx-users-requ...@gromacs.org. >> >>> >> >> -- >> >> Gromacs Users mailing list >> >> >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> >> >> * For (un)subscribe requests visit >> >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to gmx-users-requ...@gromacs.org. >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to gmx-users-requ...@gromacs.org. >> > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.